MMsINC Database Search


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MMsINC code: MMs01832735

Type: Neutral
Formula: C₂₃H₂₃NO₃

SMILES:

O(CCNC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1OC

InChI:

InChI=1/C23H23NO3/c1-26-20-14-8-9-15-21(20)27-17-16-24-23(25)22(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15,22H,16-17H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.116 kcal/mol

Physical Properties
Molecular Weight: 361.441 g/mol	logS: -5.13004	SlogP: 4.0223	Reactive groups: 0

Topological Properties
Globularity: 0.0878876	Sterimol/B1: 2.99535	Sterimol/B2: 3.39295	Sterimol/B3: 5.22443
Sterimol/B4: 7.52573	Sterimol/L: 17.9792

Surface and Volume Properties
Accessible surface: 640.679	Positive charged surface: 424.94	Negative charged surface: 215.739	Volume: 365.375
Hydrophobic surface: 606.521	Hydrophilic surface: 34.158

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.